(2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide

C42H40N4O4S — CID 58533068

About (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 58533068) has the molecular formula C42H40N4O4S and a molecular weight of 696.87 g/mol. Its IUPAC name is (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 58533068
• Molecular Formula: C42H40N4O4S
• Molecular Weight: 696.87 g/mol
• Exact Mass: 696.28
• IUPAC Name: (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(-c2ccc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)s2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
• InChI: InChI=1S/C42H40N4O4S/c47-39(27-29-9-3-1-4-10-29)45-25-7-13-35(45)41(49)43-33-19-15-31(16-20-33)37-23-24-38(51-37)32-17-21-34(22-18-32)44-42(50)36-14-8-26-46(36)40(48)28-30-11-5-2-6-12-30/h1-6,9-12,15-24,35-36H,7-8,13-14,25-28H2,(H,43,49)(H,44,50)/t35-,36-/m0/s1
• InChIKey: QKZKMOPJSZMVLG-ZPGRZCPFSA-N
• XLogP: 7.43
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.87
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide (CID 58533068) is (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2ccc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)s2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.

What is the InChIKey of (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is QKZKMOPJSZMVLG-ZPGRZCPFSA-N. The full InChI is InChI=1S/C42H40N4O4S/c47-39(27-29-9-3-1-4-10-29)45-25-7-13-35(45)41(49)43-33-19-15-31(16-20-33)37-23-24-38(51-37)32-17-21-34(22-18-32)44-42(50)36-14-8-26-46(36)40(48)28-30-11-5-2-6-12-30/h1-6,9-12,15-24,35-36H,7-8,13-14,25-28H2,(H,43,49)(H,44,50)/t35-,36-/m0/s1.

What are the key properties of (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 696.87 g/mol, XLogP of 7.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58533068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).